1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide

C20H22BrN3O6S — CID 28574893

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrN3O6S/c1-30-19-7-6-17(24(26)27)12-18(19)22-20(25)15-8-10-23(11-9-15)31(28,29)13-14-2-4-16(21)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)
InChIKeyBVXJSYWSITYAJP-UHFFFAOYSA-N
MW512.38 g/mol
LogP3.55
Rot. Bonds7

About 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide (PubChem CID 28574893) has the molecular formula C20H22BrN3O6S and a molecular weight of 512.38 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
PubChem CID28574893
Molecular FormulaC20H22BrN3O6S
Molecular Weight512.38 g/mol
Exact Mass511.04
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H22BrN3O6S/c1-30-19-7-6-17(24(26)27)12-18(19)22-20(25)15-8-10-23(11-9-15)31(28,29)13-14-2-4-16(21)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,22,25)
InChIKeyBVXJSYWSITYAJP-UHFFFAOYSA-N
XLogP3.55
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 92642639
N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642651
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-(2-methoxy-5-nitrophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152327
1-[(4-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 92676894
N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26414520
1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563
N-(2-methoxy-5-nitrophenyl)-4-(methylsulfonylmethyl)benzamide
CID 51160494
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 38020175
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide (CID 28574893) is 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is BVXJSYWSITYAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O6S/c1-30-19-7-6-17(24(26)27)12-18(19)22-20(25)15-8-10-23(11-9-15)31(28,29)13-14-2-4-16(21)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,22,25).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 512.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 28574893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).